[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate

C25H18Br2Cl2N6O3 — CID 172934527

About [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate

[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate (PubChem CID 172934527) has the molecular formula C25H18Br2Cl2N6O3 and a molecular weight of 681.17 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate.

Molecular Properties

• Compound Name: [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
• PubChem CID: 172934527
• Molecular Formula: C25H18Br2Cl2N6O3
• Molecular Weight: 681.17 g/mol
• Exact Mass: 677.92
• IUPAC Name: [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
• SMILES: Cc1cc(Cl)cc(C(=O)O/N=C(\N)Cc2ccc(Br)cc2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H18Br2Cl2N6O3/c1-13-9-16(28)11-17(25(37)38-34-21(30)10-14-4-6-15(26)7-5-14)22(13)32-24(36)19-12-20(27)33-35(19)23-18(29)3-2-8-31-23/h2-9,11-12H,10H2,1H3,(H2,30,34)(H,32,36)
• InChIKey: NBWYMUPRGPIVEU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.17
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

The IUPAC name of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate (CID 172934527) is [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate.

What is the SMILES notation for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

The canonical SMILES for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate is Cc1cc(Cl)cc(C(=O)O/N=C(\N)Cc2ccc(Br)cc2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

The InChIKey is NBWYMUPRGPIVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2Cl2N6O3/c1-13-9-16(28)11-17(25(37)38-34-21(30)10-14-4-6-15(26)7-5-14)22(13)32-24(36)19-12-20(27)33-35(19)23-18(29)3-2-8-31-23/h2-9,11-12H,10H2,1H3,(H2,30,34)(H,32,36).

What are the key properties of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?

[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate has a molecular weight of 681.17 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate is sourced from PubChem (CID 172934527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).